Experiment: 2G1E

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	NOESY	1.5mM protein (Uniform labeling with 13C at known labeling levels: U-95% 13C) 50mM Potassium phosphate, 0.1% NaN3	100% D2O	0.025	7.4	AMBIENT	298
2	3D_15N-separated_NOESY	1.5mM protein (Uniform labeling with 13C, 15N at known labeling levels: U-95% 13C; U-98% 15N) 50mM Potassium phosphate, 0.1% NaN3	90% H2O/10% D2O	0.025	7.4	AMBIENT	298
3	HNCACB	1.5mM protein (Uniform labeling with 13C, 15N at known labeling levels: U-95% 13C; U-98% 15N) 50mM Potassium phosphate, 0.1% NaN3	90% H2O/10% D2O	0.025	7.4	AMBIENT	298
4	CBCA(CO)NH	1.5mM protein (Uniform labeling with 13C, 15N at known labeling levels: U-95% 13C; U-98% 15N) 50mM Potassium phosphate, 0.1% NaN3	90% H2O/10% D2O	0.025	7.4	AMBIENT	298
5	HNCA	1.5mM protein (Uniform labeling with 13C, 15N at known labeling levels: U-95% 13C; U-98% 15N) 50mM Potassium phosphate, 0.1% NaN3	90% H2O/10% D2O	0.025	7.4	AMBIENT	298
6	C(CCO)NH	1.5mM protein (Uniform labeling with 13C, 15N at known labeling levels: U-95% 13C; U-98% 15N) 50mM Potassium phosphate, 0.1% NaN3	90% H2O/10% D2O	0.025	7.4	AMBIENT	298

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	DRX	500
2	Bruker	DRX	600
3	Varian	INOVA	600

NMR Refinement
Method	Details	Software
torsion angle dynamics	NOESY was automatically assigned with CYANA algorithm.	CYANA

NMR Ensemble Information
Conformer Selection Criteria	structures with the least restraint violations
Conformers Calculated Total Number	100
Conformers Submitted Total Number	20
Representative Model	1 (closest to the average)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	refinement	CYANA	2.1	P.GUNTERT ET AL.
2	structure solution	CYANA	2.1

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.